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15 research outputs found
The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches
Author
A Ambrosetti
A GrĂĽneis
+59Â more
A Tkatchenko
A Varyjhalov
A Varykhalov
AD Becke
AL Vázquez de Parga
Andreas Görling
AT N’Diaye
B Uchoa
F Bianchini
F Mittendorfer
Francesc Illas
Francesc Viñes
G Kresse
Helena Muñoz-Galán
HJ Monkhorst
I Hamada
I Hamada
J Gebhardt
J Klimeš
J Klimeš
J Sun
J Wellendorff
JC Shelton
JP Perdew
Julian Gebhardt
KS Kim
KS Novoselov
M Andersen
M Fuentes-Cabrera
M Hasegawa
M Mura
M Vanin
MP Andersson
NH Shon
P Janthon
P Janthon
P Janthon
P Sony
PE Blöchl
PL Silvestrelli
R Zacharia
RJ Koch
S Grimme
S Grimme
S Grimme
S Grimme
S Marchini
SM Kozlov
T Ando
T BuÄŤko
T BuÄŤko
T Olsen
V Ruiz
W Gao
W Zhao
WB Zhang
WB Zhang
X Li
Y Gamo
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
Author
A Logadottir
A Roldán
+54Â more
A Roldán
A Roldán
A Sanchez
AA Herzing
AH Rodriguez
B Hvolbæk
B. Pascucci
BC Gates
C Lemire
D Torres
EC Beret
EC Beret
F Viñes
F Viñes
F. Illas
G Ertl
G Kresse
G Kresse
G Kresse
G Kresse
G Kresse
G Mc Elhiney
G. S. Otero
GS Elliot
HJ Monkhorst
JA Rodriguez
JA Rodriguez
JCL FajĂn
JLC Fajin
JLC Fajin
JP Perdew
JP Perdew
LC Grabow
M Gajdoš
M Gajdoš
M Haruta
M Turner
M Valden
M Valden
M-P Habas
M. M. Branda
MG Evans
N Brønsted
NW Ashcroft
P Hollins
P Janthon
P Janthon
P. G. Belelli
PE Blöchl
S Grimme
S Vollmer
WT Wallace
Y Iizuka
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
Author
Adamo C.
Becke A. D.
+64Â more
Becke A. D.
Billas I. M. L.
Blöchl P. E.
Blöchl P. E.
Ceperley D. M.
Chevrier V. L.
Cramer C. J.
Donald G. Truhlar
Ellis J. K.
Francesc Illas
Francesc Viñes
Grabowski B.
Grafenstein J.
GraĹľulis S.
Haas P.
Hafner R.
Hammer B.
Harvey J. N.
Janthon P.
Jiang W.
Jumras Limtrakul
Kresse G.
Krukau A. V.
Kurth S.
Langreth D. D.
Lejaeghere K.
Luo S.
Mardirossian N.
Marques M. A. L.
Monkhorst H. J.
Murnaghan F. D.
Muscat J.
Paier J.
Paier J.
Patanachai Janthon
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Peverati R.
Peverati R.
Peverati R.
Peverati R.
Peverati R.
Peverati R.
Polo V.
Schultz N. E.
Schultz N. E.
Schultz N. E.
Sergey M. Kozlov
Sijie (Andy) Luo
Sousa S. F.
Staroverov V. N.
Tao J.
Tomiæ S.
Villars P.
Vosko S. H.
Zhang W.
Zhao Y.
Zhao Y.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Direct chemical vapor deposition growth of graphene on Ni particles using solid carbon sources
Author
A Bhadauria
A Gnisci
+28Â more
A Liu
BY Zhou
C Shen
DR Chen
G Gawlik
JL Jiang
JL Li
K Fu
LD Wang
M Bousmina
M Son
MJ Madito
MX Li
P Janthon
P Liu
SC Yoo
T Zhao
X Liu
X Zhang
X Zhang
XH Zhang
XP Chen
Y Li
Y Nagai
YF Hao
YY Liu
Z Hu
ZP Chen
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Energetic Stability of Absorbed H in Pd and Pt Nanoparticles in a More Realistic Environment
Author
Aleksandrov H. A.
Aleksandrov H. A.
+55Â more
Bader R. F. W.
Brandt B.
Chang L. Y.
Christmann K.
Conrad H.
Doyle A. M.
Doyle A. M.
FajĂn J. L. C
Fukutani K.
Gillespie L. J.
Greeley J.
Hammer B.
Henkelman G.
Hristiyan A. Aleksandrov
Isobe Y.
Janthon P.
Janthon P.
Jewell L. L.
Johnson A. D.
Konstantin M. Neyman
Kozlov S. M.
Kozlov S. M.
Kozlov S. M.
Kresse G.
Kresse G.
Lejaeghere K.
Li L.
Lia Z. H.
Lopez N.
Ludwig W.
Løvvik O. M.
Mitsui T.
Momma K.
Newns D. M.
Neyman K. M.
Olander J.
Prabhudev S.
Qi X. Q.
Revenant C.
Sanchez S. I.
Savara A.
Sergey M. Kozlov
Shao M.
Stamenkovic V. R.
Strasser P.
Tao F.
Teschner D.
Wilde M.
Wilde M.
Wilde M.
Yamauchi M.
Yamauchi M.
Yudanov I. V.
Yudanov I. V.
Zaera F.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Theoretical Study of Hydrogen Permeation through Mixed NiO–MgO Films Supported on Mo(100): Role of the Oxide–Metal Interface
Author
Bader R. F. W. A
Bellido J. D. A.
+39Â more
Blöchl P. E.
Bruix A.
Bäumer M.
Chen H-Y. T.
Colbourn E. A.
Cui Y.
Daniel Torres
de Moreira I. P.R.
Francesc Illas
Giordano L.
Gonchar A.
Gonzalez R.
Graciani J.
Guo Q.
Janthon P.
Kresse G.
Kresse G.
Kresse G.
Kumar P.
Kundu S.
Lei Y.
Monkhorst H.
MĂĽller K.
Oviedo J.
Pacchioni G.
Pacchioni G.
Pacchioni G.
Park J. B.
Perdew J. P.
Ping Liu
Prada S.
Ruckenstein E.
Schauermann S.
Shao X.
Stavale F.
Torres D.
Wu G.
Yang F.
Yang F.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Silver–Water Clusters: A Theoretical Description of Ag n
Author
Andrae D.
Baetzold R. C.
+52Â more
Batley G. E.
Belloni J.
Blumberger J.
Bonacic-Koutecky V.
Boys S. F.
Bryantsev V.
Burow D.
Chi C.
Chretien S.
da Silva E.
Ershov B. G.
Fayet P.
Fox B. S.
Fulton J. L.
Gronbeck H.
Hamilton J. F.
Hay P. J.
Henglein A.
Holland P. M.
Janthon P.
Jones A. M.
Karttunen A. J.
Kelly C. P.
Kendall R. A.
Khatouri J.
Khatouri J.
Klacar S.
Lee E. C.
Lino T.
Merga G.
Mostafavi M.
Pereiro M.
Pliego J. R.
Riccardi D.
Roger C. Baetzold
Schlesinger M.
Shimodaira Y.
Sierraalta A.
Simo A.
Sotirou A. A.
Sousa S. F.
Stamplecoskie K. G.
Sushko P. V.
Sushko P. V.
Sushko P. V.
Takesue M.
ten Kortenaar M. V.
Thanh N. T. K.
Xia Y.
Xu H.
Zhao S.
Zheng J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Integration of theory and experiment in the modelling of heterogeneous electrocatalysis
Author
A Bruix
A Tiwari
+51Â more
B Blaiszik
BH Solis
C Di Valentin
C Venkataraman
G Kastlunger
G Schkolnik
HA Hansen
HE Hoster
HN Nong
J Cheng
J Greeley
J Greeley
J Rossmeisl
J Wiktor
JA Gauthier
JG Patrow
JM Spurgeon
JP Perdew
K Lejaeghere
K Sakaushi
K Ulman
M Gerosa
M Govoni
M Zhong
MG Quesne
MJTC van der Niet
MM Melander
MN Jackson
MN Jackson
N Kharche
N Kharche
NG Hörmann
O Andreussi
P Janthon
P Scherpelz
P Schlexer Lamoureux
P Verma
R Rousseau
RE Warburton
S Mandal
S Selcuk
SA Sorenson
TA Pham
TA Pham
W Wang
Y Ping
Y-C Lam
Y-C Lam
ZK Goldsmith
ZK Goldsmith
ZK Goldsmith
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes
Author
Adamo C.
Adamo C.
+79Â more
Adamo C.
Adamo C.
Amar A.
Angelis F. De
Baccouche A.
Barone V.
Becke A. D.
Becke A. D.
Bloino J.
Boixel J.
Boulanger P.
Brulatti P.
Camille Latouche
Caricato M.
Chibani S.
Chibani S.
Colombo A.
Cossi M.
Dimitrios Skouteris
Dragonetti C.
Dunning T. H.
Eilmes A.
Ernzerhof M.
Federico Palazzetti
Fillaut J.
Green K.
Guido C. A.
Hay P. J.
Hay P. J.
Holland J. P.
Isegawa M.
Jacquemin D.
Jacquemin D.
Janthon P.
Jesser A.
Konezny S. J.
Kuwabara J.
Ladouceur S.
Latouche C.
Latouche C.
Latouche C.
Latouche C.
Laurent A.
Laurent A. D.
Lee C.
Lepeltier M.
Li R.
Liang W.
Liao J.-H.
Licari D.
Liu C. W.
Makhoul R.
Muniz-Miranda F.
Muniz-Miranda F.
Munoz-Rodriguez R.
Perdew J. P.
Perdew J. P.
Perdew J. P.
Petit L.
Prokhorov A. M.
Ricciardi G.
Riffet V.
Rosa A.
Sahnoune H.
Septiadi D.
Steffen A.
Stephens P. J.
Tomasi J.
Vincenzo Barone
Wadt W. R.
Weigend F.
Weymuth T.
Yanai T.
Yin B.
Zaarour M.
Zhang Y.
Zhao Y.
Zhao Y.
Zheng J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Ionic Liquid Chiral Resolution: Methyl 2-Ammonium Chloride Propanoate on Al(854) S
Author
Ahmadi A.
Attard G.
+52Â more
Bader R. F. W.
Bailey J.
Bhatia B.
Bhatia B.
Bhatia B.
Blaser H. U.
Blöchl P. E.
Borisov A. G.
Borszeky K.
Cahn R. S.
Eralp T.
Fariba Nazari
Francesc Illas
Francesc Viñes
Garland M.
Gellman A. J.
Giernoth R.
González L.
Greber T.
Han J. W.
Happel M.
Henkelman G.
Izake E. L.
Izumi Y.
Jannes G.
Janthon P.
Keane M. A.
Khan G. G.
Knowles W. S.
Kresse G.
Kulkarni B. S.
Luckas N.
LĂsal M.
McFadden C. F.
Monkhorst H. J.
Narjes Ansari
Nobar Jalili
Noyori R.
Pasteur L.
Perdew J. P.
Pettus K. A.
Pulay P.
Rankin R. B.
Sharpless K. B.
Soai K.
Stoimenovski J.
Takeuchi Y.
Tsai S. W.
U.S. Food and Drug Administration
Umezawa N.
van Hove M. A.
Viñes F.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
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